bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium

C26H52O8Ti — CID 87293994

IUPACbis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium
SMILESCCCO.CCCO.CCCOC(=O)CC(=O)C(C)(C)C.CCCOC(=O)CC(=O)C(C)(C)C.[Ti]
InChIInChI=1S/2C10H18O3.2C3H8O.Ti/c2*1-5-6-13-9(12)7-8(11)10(2,3)4;2*1-2-3-4;/h2*5-7H2,1-4H3;2*4H,2-3H2,1H3;
InChIKeyFFYKPMFQQQOPSX-UHFFFAOYSA-N
MW540.56 g/mol
LogP4.66
Rot. Bonds10

About bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium

bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium (PubChem CID 87293994) has the molecular formula C26H52O8Ti and a molecular weight of 540.56 g/mol. Its IUPAC name is bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium.

Molecular Properties

Compound Namebis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium
PubChem CID87293994
Molecular FormulaC26H52O8Ti
Molecular Weight540.56 g/mol
Exact Mass540.31
IUPAC Namebis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium
SMILESCCCO.CCCO.CCCOC(=O)CC(=O)C(C)(C)C.CCCOC(=O)CC(=O)C(C)(C)C.[Ti]
InChIInChI=1S/2C10H18O3.2C3H8O.Ti/c2*1-5-6-13-9(12)7-8(11)10(2,3)4;2*1-2-3-4;/h2*5-7H2,1-4H3;2*4H,2-3H2,1H3;
InChIKeyFFYKPMFQQQOPSX-UHFFFAOYSA-N
XLogP4.66
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium
CID 87294049
propyl 3-hydroxypropanoate
CID 12778693
2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate
CID 19771509
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
3-oxo-3-propoxypropanoate
CID 71358122
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
lithium 3-oxo-3-propoxypropanoate
CID 87491607
butane;3-oxo-3-propoxypropanoate
CID 22486022
propyl 2-(2-hydroxyethylamino)acetate
CID 82358534
propan-1-ol;propyl acetate;hydrate
CID 158673261
propyl 3-methoxy-3-methylbutanoate
CID 103021036

Frequently Asked Questions

What is the IUPAC name of bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium?
The IUPAC name of bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium (CID 87293994) is bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium.
What is the SMILES notation for bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium?
The canonical SMILES for bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium is CCCO.CCCO.CCCOC(=O)CC(=O)C(C)(C)C.CCCOC(=O)CC(=O)C(C)(C)C.[Ti].
What is the InChIKey of bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium?
The InChIKey is FFYKPMFQQQOPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O3.2C3H8O.Ti/c2*1-5-6-13-9(12)7-8(11)10(2,3)4;2*1-2-3-4;/h2*5-7H2,1-4H3;2*4H,2-3H2,1H3;.
What are the key properties of bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium?
bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium has a molecular weight of 540.56 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium is sourced from PubChem (CID 87293994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).